3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine

C21H17F3N6O — CID 164718699

IUPAC3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
SMILESCC1Oc2cc(cnc2N)-c2c(cnn2C(F)F)Cn2ccnc2-c2ccc(F)cc21
InChIInChI=1S/C21H17F3N6O/c1-11-16-7-14(22)2-3-15(16)20-26-4-5-29(20)10-13-9-28-30(21(23)24)18(13)12-6-17(31-11)19(25)27-8-12/h2-9,11,21H,10H2,1H3,(H2,25,27)
InChIKeyBFIVIHYLDDZWAJ-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.43
Rot. Bonds1

About 3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine

3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine (PubChem CID 164718699) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
PubChem CID164718699
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
SMILESCC1Oc2cc(cnc2N)-c2c(cnn2C(F)F)Cn2ccnc2-c2ccc(F)cc21
InChIInChI=1S/C21H17F3N6O/c1-11-16-7-14(22)2-3-15(16)20-26-4-5-29(20)10-13-9-28-30(21(23)24)18(13)12-6-17(31-11)19(25)27-8-12/h2-9,11,21H,10H2,1H3,(H2,25,27)
InChIKeyBFIVIHYLDDZWAJ-UHFFFAOYSA-N
XLogP4.43
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine (CID 164718699) is 3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine is CC1Oc2cc(cnc2N)-c2c(cnn2C(F)F)Cn2ccnc2-c2ccc(F)cc21.
What is the InChIKey of 3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is BFIVIHYLDDZWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-11-16-7-14(22)2-3-15(16)20-26-4-5-29(20)10-13-9-28-30(21(23)24)18(13)12-6-17(31-11)19(25)27-8-12/h2-9,11,21H,10H2,1H3,(H2,25,27).
What are the key properties of 3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine?
3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 426.40 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-16-fluoro-19-methyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 164718699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).